1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene

C16H21FO3S — CID 174289138

IUPAC1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene
SMILESC=C(C1CC1)C(Cc1ccc(S(C)(=O)=O)cc1F)OCC
InChIInChI=1S/C16H21FO3S/c1-4-20-16(11(2)12-5-6-12)9-13-7-8-14(10-15(13)17)21(3,18)19/h7-8,10,12,16H,2,4-6,9H2,1,3H3
InChIKeyGGKRQTFIPTWYMU-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.14
Rot. Bonds7

About 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene

1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene (PubChem CID 174289138) has the molecular formula C16H21FO3S and a molecular weight of 312.41 g/mol. Its IUPAC name is 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene.

Molecular Properties

Compound Name1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene
PubChem CID174289138
Molecular FormulaC16H21FO3S
Molecular Weight312.41 g/mol
Exact Mass312.12
IUPAC Name1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene
SMILESC=C(C1CC1)C(Cc1ccc(S(C)(=O)=O)cc1F)OCC
InChIInChI=1S/C16H21FO3S/c1-4-20-16(11(2)12-5-6-12)9-13-7-8-14(10-15(13)17)21(3,18)19/h7-8,10,12,16H,2,4-6,9H2,1,3H3
InChIKeyGGKRQTFIPTWYMU-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene?
The IUPAC name of 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene (CID 174289138) is 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene.
What is the SMILES notation for 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene?
The canonical SMILES for 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene is C=C(C1CC1)C(Cc1ccc(S(C)(=O)=O)cc1F)OCC.
What is the InChIKey of 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene?
The InChIKey is GGKRQTFIPTWYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3S/c1-4-20-16(11(2)12-5-6-12)9-13-7-8-14(10-15(13)17)21(3,18)19/h7-8,10,12,16H,2,4-6,9H2,1,3H3.
What are the key properties of 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene?
1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene has a molecular weight of 312.41 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-2-ethoxybut-3-enyl)-2-fluoro-4-methylsulfonylbenzene is sourced from PubChem (CID 174289138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).